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{
"id": "jvasp-112101",
"created_at": "2022-09-04T14:38:42.906415Z",
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"structure_string": "H2 C6 S2 N2 O4\n1.0\n4.867048 0.057081 0.555808\n1.946292 6.117018 1.367133\n0.001782 -0.095634 6.470801\nH C S N O\n2 6 2 2 4\ndirect\n0.211814 0.178614 0.605224 H\n0.711817 0.678614 0.105223 H\n0.669337 0.244415 0.721220 C\n0.410226 0.214016 0.860210 C\n0.169340 0.744415 0.221220 C\n0.910230 0.714015 0.360210 C\n0.393096 0.785255 0.337375 C\n0.893093 0.285255 0.837376 C\n0.699982 0.245104 0.468540 S\n0.199985 0.745105 0.968539 S\n0.174996 0.218343 0.753877 N\n0.674999 0.718344 0.253876 N\n0.322030 0.880616 0.489800 O\n0.822027 0.380617 0.989800 O\n0.409934 0.179855 0.053156 O\n0.909938 0.679853 0.553154 O\n",
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{
"id": "jvasp-112128",
"created_at": "2022-09-04T14:38:42.918034Z",
"updated_at": "2022-09-04T14:38:42.918072Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.125313 0.042299 0.260719\n1.888657 4.067729 0.195091\n0.284870 -0.314721 13.852208\nZn H C O\n1 14 9 4\ndirect\n0.030176 0.025371 0.173616 Zn\n0.717681 0.302740 0.580969 H\n0.212070 0.769776 0.860718 H\n0.904942 0.594265 0.861954 H\n0.233572 0.791455 0.672870 H\n0.937080 0.604934 0.671216 H\n0.414866 0.125134 0.576196 H\n0.310469 0.794947 0.488061 H\n0.660237 0.245087 0.937841 H\n0.343152 0.084023 0.944351 H\n0.668503 0.294407 0.760062 H\n0.365649 0.114922 0.760805 H\n0.810146 0.268792 0.405002 H\n0.478849 0.140013 0.385098 H\n0.010106 0.616287 0.480197 H\n0.238546 0.465824 0.044563 C\n0.367541 0.318301 0.943898 C\n0.194513 0.532573 0.857888 C\n0.379017 0.355057 0.762268 C\n0.296075 0.555934 0.485361 C\n0.429347 0.364620 0.578398 C\n0.521794 0.362553 0.395770 C\n0.447870 0.552810 0.301836 C\n0.224422 0.549597 0.671332 C\n0.082303 0.780964 0.053138 O\n0.673076 0.465214 0.228398 O\n0.148695 0.811729 0.300024 O\n0.310685 0.267222 0.115604 O\n",
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{
"id": "jvasp-112053",
"created_at": "2022-09-04T14:38:42.920481Z",
"updated_at": "2022-09-04T14:38:42.920493Z",
"structure_string": "H14 C22 S4 N2\n1.0\n3.739031 0.238769 -0.272716\n-0.812145 10.488748 -4.022252\n0.131432 -0.245965 11.023791\nH C S N\n14 22 4 2\ndirect\n0.770858 0.841775 0.009194 H\n0.746777 0.611102 0.386789 H\n0.305205 0.786091 0.840721 H\n0.305204 0.786092 0.340721 H\n0.280065 0.552523 0.717677 H\n0.280064 0.552524 0.217677 H\n0.955476 0.003700 0.672914 H\n0.746777 0.611102 0.886788 H\n0.718504 0.415221 0.280777 H\n0.718503 0.415221 0.780777 H\n0.767644 0.171095 0.190302 H\n0.767644 0.171095 0.690302 H\n0.770857 0.841775 0.509194 H\n0.955477 0.003700 0.172915 H\n0.042251 0.830912 0.683513 C\n0.014890 0.561667 0.041504 C\n0.014890 0.561667 0.541504 C\n0.137378 0.054549 0.861370 C\n0.883712 0.778024 0.554876 C\n0.883713 0.778025 0.054877 C\n0.870343 0.647277 0.985996 C\n0.870343 0.647278 0.485996 C\n0.042251 0.830913 0.183513 C\n0.137379 0.054550 0.361370 C\n0.167827 0.615551 0.670751 C\n0.055028 0.185344 0.876237 C\n0.183854 0.747514 0.741582 C\n0.183854 0.747515 0.241582 C\n0.055029 0.185344 0.376237 C\n0.002604 0.424512 0.464111 C\n0.002604 0.424512 0.964111 C\n0.850651 0.364497 0.337073 C\n0.850650 0.364496 0.837073 C\n0.878597 0.230676 0.287876 C\n0.878597 0.230676 0.787876 C\n0.167827 0.615551 0.170751 C\n0.181413 0.311499 0.022019 S\n0.181413 0.311499 0.522019 S\n0.336417 0.022787 0.986228 S\n0.336417 0.022787 0.486228 S\n0.041890 0.965515 0.239977 N\n0.041890 0.965515 0.739977 N\n",
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{
"id": "jvasp-112130",
"created_at": "2022-09-04T14:38:42.961110Z",
"updated_at": "2022-09-04T14:38:42.961131Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.830465 0.155151 0.596362\n1.672586 4.403245 0.175033\n0.700668 -0.136503 14.872215\nZn H C O\n1 16 10 4\ndirect\n0.618993 0.100428 0.169278 Zn\n0.212743 0.865333 0.529066 H\n0.643550 0.355863 0.950651 H\n0.126590 0.219935 0.956499 H\n0.925404 0.347329 0.768510 H\n0.383662 0.259047 0.791483 H\n0.235160 0.359397 0.593978 H\n0.676197 0.290728 0.624710 H\n0.562470 0.392254 0.422320 H\n0.990616 0.338972 0.457714 H\n0.666291 0.827950 0.871826 H\n0.126789 0.742575 0.891626 H\n0.923031 0.839256 0.697429 H\n0.365571 0.771416 0.726648 H\n0.509167 0.913532 0.363248 H\n0.915179 0.878338 0.403711 H\n0.642604 0.808163 0.563395 H\n0.771125 0.587322 0.051035 C\n0.871242 0.434053 0.956550 C\n0.937549 0.634890 0.876907 C\n0.113984 0.453167 0.785087 C\n0.194961 0.653674 0.706724 C\n0.714518 0.515596 0.447850 C\n0.486189 0.684530 0.539605 C\n0.781298 0.741570 0.376693 C\n0.036862 0.607298 0.284869 C\n0.404156 0.475927 0.615273 C\n0.816375 0.420359 0.120587 O\n0.051882 0.788547 0.219632 O\n0.241026 0.316765 0.278552 O\n0.656115 0.882141 0.055945 O\n",
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"formula_full": "Zn1 H16 C10 O4",
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{
"id": "jvasp-116683",
"created_at": "2022-09-04T14:38:43.005889Z",
"updated_at": "2022-09-04T14:38:43.005913Z",
"structure_string": "Li4 Si1 Ge3 O10\n1.0\n4.715177 -0.013315 1.514440\n0.010538 5.971640 0.046782\n-0.008883 -0.003890 7.980419\nLi Si Ge O\n4 1 3 10\ndirect\n0.633006 0.651663 0.885818 Li\n0.521284 0.348577 0.111600 Li\n0.132092 0.353987 0.880073 Li\n0.022858 0.650415 0.106786 Li\n0.211005 0.841924 0.712605 Si\n0.930874 0.160647 0.287599 Ge\n0.710988 0.157052 0.710048 Ge\n0.427054 0.835173 0.296427 Ge\n0.395274 0.655507 0.136852 O\n0.529086 0.342056 0.867262 O\n0.900613 0.339822 0.125619 O\n0.035921 0.668813 0.858556 O\n0.530164 0.889733 0.736136 O\n0.054643 0.094888 0.733576 O\n0.298143 0.113117 0.268837 O\n0.247020 0.747090 0.513859 O\n0.797759 0.881788 0.270277 O\n0.746231 0.267742 0.498066 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Li4 Si1 Ge3 O10",
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{
"id": "jvasp-112019",
"created_at": "2022-09-04T14:38:43.013042Z",
"updated_at": "2022-09-04T14:38:43.013068Z",
"structure_string": "H3 C6 S2 N1 O1\n1.0\n4.559346 0.050744 0.192501\n0.445855 4.708872 1.206999\n0.053595 0.067481 7.411773\nH C S N O\n3 6 2 1 1\ndirect\n0.653417 0.788034 0.732527 H\n0.652046 0.856392 0.368292 H\n0.748933 0.483466 0.090223 H\n0.794599 0.655441 0.658660 C\n0.793502 0.692808 0.462832 C\n0.003740 0.503881 0.403907 C\n0.001995 0.435022 0.747235 C\n0.140098 0.472707 0.223638 C\n0.104855 0.331996 0.935843 C\n0.197552 0.277678 0.587716 S\n0.374110 0.066384 0.984891 S\n0.976447 0.459229 0.075666 N\n0.414323 0.441426 0.218583 O\n",
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{
"id": "jvasp-112055",
"created_at": "2022-09-04T14:38:43.039837Z",
"updated_at": "2022-09-04T14:38:43.039857Z",
"structure_string": "H14 C22 S2 N2 O2\n1.0\n3.816128 -0.006858 0.305261\n0.562246 9.661233 3.580738\n0.009086 0.033981 11.075707\nH C S N O\n14 22 2 2 2\ndirect\n0.178533 0.227534 0.666049 H\n0.103380 0.832839 0.432324 H\n0.624469 0.082110 0.723569 H\n0.625694 0.582376 0.723478 H\n0.542484 0.186216 0.492372 H\n0.543803 0.686479 0.492279 H\n0.930090 0.644470 0.891256 H\n0.102098 0.332549 0.432397 H\n0.507321 0.370559 0.057361 H\n0.507096 0.870467 0.057354 H\n0.458518 0.274413 0.306746 H\n0.458068 0.774265 0.306733 H\n0.179644 0.727760 0.665980 H\n0.929822 0.144497 0.891260 H\n0.914094 0.899584 0.711494 C\n0.825103 0.519883 0.441816 C\n0.825132 0.019916 0.441822 C\n0.962118 0.358144 0.852213 C\n0.040177 0.828684 0.628344 C\n0.039611 0.328568 0.628377 C\n0.998068 0.388613 0.495745 C\n0.998700 0.888763 0.495711 C\n0.914167 0.399601 0.711487 C\n0.962021 0.858133 0.852220 C\n0.683446 0.085984 0.528402 C\n0.792441 0.593645 0.304189 C\n0.730308 0.028311 0.658759 C\n0.730985 0.528452 0.658708 C\n0.792533 0.093705 0.304196 C\n0.842637 0.189029 0.062627 C\n0.842656 0.688990 0.062624 C\n0.611186 0.220364 0.250321 C\n0.610975 0.720275 0.250311 C\n0.636455 0.273788 0.115201 C\n0.636317 0.773717 0.115192 C\n0.684112 0.586113 0.528352 C\n0.999054 0.539949 0.181802 S\n0.998980 0.039972 0.181805 S\n0.929389 0.221569 0.930042 N\n0.929487 0.721547 0.930042 N\n0.003414 0.450188 0.898188 O\n0.003092 0.950197 0.898195 O\n",
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{
"id": "jvasp-112918",
"created_at": "2022-09-04T14:38:43.181898Z",
"updated_at": "2022-09-04T14:38:43.181915Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.066876 -0.005806 2.498686\n0.597610 6.037513 1.984208\n0.005388 -0.007348 6.403467\nLi Mn Co O\n7 2 3 12\ndirect\n0.582564 0.331184 0.169105 Li\n0.731124 0.018187 0.507587 Li\n0.922650 0.650661 0.837654 Li\n0.084022 0.335077 0.164318 Li\n0.257047 0.009539 0.495888 Li\n0.416278 0.655841 0.824318 Li\n0.340377 0.333268 0.666998 Li\n0.003886 0.008264 0.992682 Mn\n0.169880 0.657781 0.340021 Mn\n0.665041 0.664283 0.335423 Co\n0.833179 0.333048 0.666849 Co\n0.497186 0.002379 0.999141 Co\n0.955838 0.315689 0.913881 O\n0.861433 0.013148 0.766753 O\n0.030268 0.681163 0.097191 O\n0.194673 0.351433 0.418650 O\n0.360814 0.993099 0.773909 O\n0.529105 0.678397 0.103225 O\n0.714179 0.350285 0.425040 O\n0.296385 0.673198 0.558779 O\n0.480857 0.315886 0.908814 O\n0.637727 0.986489 0.233278 O\n0.804034 0.653323 0.567348 O\n0.131469 0.988359 0.233162 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.469390413462589,
"density_atomic": 0.12251502112398624,
"volume": 195.89434650394253,
"volume_molar": 4.9154305363956485,
"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-112041",
"created_at": "2022-09-04T14:38:43.131440Z",
"updated_at": "2022-09-04T14:38:43.131448Z",
"structure_string": "Sn1 H26 C14 O4\n1.0\n4.840366 0.063376 0.877390\n1.724636 7.341967 3.441067\n-0.000282 -0.055220 10.711415\nSn H C O\n1 26 14 4\ndirect\n0.577517 0.365438 0.175939 Sn\n0.407091 0.604168 0.624161 H\n0.751078 0.477488 0.346762 H\n0.569005 0.299171 0.440676 H\n0.785779 0.240315 0.975137 H\n0.432784 0.204036 0.033391 H\n0.537348 0.698780 0.714841 H\n0.366273 0.527177 0.355096 H\n0.527939 0.985141 0.504750 H\n0.191159 0.936880 0.563066 H\n0.271059 0.797972 0.374668 H\n0.561288 0.905566 0.309169 H\n0.823468 0.287808 0.582279 H\n0.476900 0.426800 0.922053 H\n0.212460 0.397160 0.626649 H\n0.234623 0.070360 0.708777 H\n0.503267 0.040314 0.897083 H\n0.530776 0.820714 0.902718 H\n0.590885 0.798446 0.127522 H\n0.068739 0.084350 0.864447 H\n0.871752 0.913375 0.068637 H\n0.786725 0.967402 0.693322 H\n0.633783 0.304026 0.734538 H\n0.968842 0.721105 0.553844 H\n0.852260 0.620148 0.463575 H\n0.997772 0.439177 0.766108 H\n0.046284 0.807750 0.806139 H\n0.770630 0.823919 0.050348 C\n-0.010520 0.433664 0.665472 C\n0.653929 0.909312 0.907200 C\n0.883776 0.937455 0.788218 C\n0.025185 0.091353 0.764787 C\n0.845384 0.623616 0.566045 C\n0.849176 0.281698 0.684194 C\n0.983996 0.643541 0.070763 C\n0.400081 0.890184 0.515792 C\n0.538634 0.697175 0.612040 C\n0.151351 0.090005 0.302173 C\n0.566078 0.426807 0.351647 C\n0.567847 0.299691 0.004828 C\n0.356483 0.908503 0.370545 C\n0.915564 0.092596 0.265535 O\n0.910517 0.517402 0.054853 O\n0.234332 0.628017 0.098678 O\n0.214690 0.234808 0.290254 O\n",
"nsites": 45,
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"formula_full": "Sn1 H26 C14 O4",
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{
"id": "jvasp-112071",
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